methyl 3-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-(3-methylbutyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate

• ChemBase编号: 695994
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: n1(c(=O)n(c2c1cc(C(=O)OC)cc2)CCC(C)C)Cc1nc(oc1)C
• Canonical SMILES: COC(=O)c1ccc2c(c1)n(Cc1coc(n1)C)c(=O)n2CCC(C)C
• InChI: InChI=1S/C19H23N3O4/c1-12(2)7-8-21-16-6-5-14(18(23)25-4)9-17(16)22(19(21)24)10-15-11-26-13(3)20-15/h5-6,9,11-12H,7-8,10H2,1-4H3
• InChIKey: SUFHBCDOBZWDAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-(3-methylbutyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate
• IUPAC传统名: methyl 3-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-(3-methylbutyl)-2-oxo-1,3-benzodiazole-5-carboxylate
• 别名: methyl 1-(3-methylbutyl)-3-[(2-methyl-1,3-oxazol-4-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.720638
• LogD (pH = 7.4): 2.7207036
• Log P: 2.7207043
• 摩尔折射率: 95.9146 cm^3
• 极化性: 36.60515 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.55
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7